CID 465276

Chloro-dimethyl-(3-methylbut-2-enyl)[?]one

Structural Information

Molecular Formula
C17H22ClN3O
SMILES
C[C@H]1CN2C3=C(C=C(C=C3NC2=O)Cl)[C@@H](N1CC=C(C)C)C
InChI
InChI=1S/C17H22ClN3O/c1-10(2)5-6-20-11(3)9-21-16-14(12(20)4)7-13(18)8-15(16)19-17(21)22/h5,7-8,11-12H,6,9H2,1-4H3,(H,19,22)/t11-,12-/m0/s1
InChIKey
DDIGVGXTINKZHL-RYUDHWBXSA-N
Compound name
(9S,11S)-6-chloro-9,11-dimethyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

319.14514 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.15242 175.5
[M+Na]+ 342.13436 187.0
[M-H]- 318.13786 177.2
[M+NH4]+ 337.17896 190.9
[M+K]+ 358.10830 183.2
[M+H-H2O]+ 302.14240 167.7
[M+HCOO]- 364.14334 186.0
[M+CH3COO]- 378.15899 185.8
[M+Na-2H]- 340.11981 175.7
[M]+ 319.14459 177.0
[M]- 319.14569 177.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.